Materials id 8056 / Ca(BO2)2 / Pccn (56)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Pccn (56) / -P 2ab 2ac
- Number of formula units (Z): 8
- Phonon raw data: :download:`mp-8056-20180417.tar.lzma <./mp-8056-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-8056/ <https://www.materialsproject.org/materials/mp-8056/>`_

Phonon band structure
----------------------

.. image:: mp-8056-band.png

Phonon DOS
-----------

.. image:: mp-8056-dos.png

Thermal properties at constant volume
--------------------------------------

Imaginary modes are excluded if they exist.

.. image:: mp-8056-tprops.png

POSCAR.yaml
----------------

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

::

   lattice:
   - [     8.3342927299999996,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    13.8050108799999993,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.0059352800000001 ] # c
   points:
   - symbol: B  # 1
     coordinates: [  0.7454295200000000,  0.4509600300000000,  0.3718513200000000 ]
     mass: 10.811000
   - symbol: B  # 2
     coordinates: [  0.7545704800000000,  0.0490399700000000,  0.3718513200000000 ]
     mass: 10.811000
   - symbol: B  # 3
     coordinates: [  0.2454295200000000,  0.5490399700000000,  0.1281486800000000 ]
     mass: 10.811000
   - symbol: B  # 4
     coordinates: [  0.2545704800000000,  0.9509600300000000,  0.1281486800000000 ]
     mass: 10.811000
   - symbol: B  # 5
     coordinates: [  0.2545704800000000,  0.5490399700000000,  0.6281486800000000 ]
     mass: 10.811000
   - symbol: B  # 6
     coordinates: [  0.2454295200000000,  0.9509600300000000,  0.6281486800000000 ]
     mass: 10.811000
   - symbol: B  # 7
     coordinates: [  0.7545704800000000,  0.4509600300000000,  0.8718513200000000 ]
     mass: 10.811000
   - symbol: B  # 8
     coordinates: [  0.7454295200000000,  0.0490399700000000,  0.8718513200000000 ]
     mass: 10.811000
   - symbol: B  # 9
     coordinates: [  0.5354458200000000,  0.1369912300000000,  0.1263255400000000 ]
     mass: 10.811000
   - symbol: B  # 10
     coordinates: [  0.9645541800000000,  0.3630087700000000,  0.1263255400000000 ]
     mass: 10.811000
   - symbol: B  # 11
     coordinates: [  0.0354458200000000,  0.8630087700000000,  0.3736744600000000 ]
     mass: 10.811000
   - symbol: B  # 12
     coordinates: [  0.4645541800000000,  0.6369912300000000,  0.3736744600000000 ]
     mass: 10.811000
   - symbol: B  # 13
     coordinates: [  0.4645541800000000,  0.8630087700000000,  0.8736744600000000 ]
     mass: 10.811000
   - symbol: B  # 14
     coordinates: [  0.0354458200000000,  0.6369912300000000,  0.8736744600000000 ]
     mass: 10.811000
   - symbol: B  # 15
     coordinates: [  0.9645541800000000,  0.1369912300000000,  0.6263255400000000 ]
     mass: 10.811000
   - symbol: B  # 16
     coordinates: [  0.5354458200000000,  0.3630087700000000,  0.6263255400000000 ]
     mass: 10.811000
   - symbol: O  # 17
     coordinates: [  0.8895299000000000,  0.1126420100000000,  0.8608476300000000 ]
     mass: 15.999400
   - symbol: O  # 18
     coordinates: [  0.6104701000000000,  0.3873579900000000,  0.8608476300000000 ]
     mass: 15.999400
   - symbol: O  # 19
     coordinates: [  0.3895299000000000,  0.8873579900000000,  0.6391523700000000 ]
     mass: 15.999400
   - symbol: O  # 20
     coordinates: [  0.1104701000000000,  0.6126420100000000,  0.6391523700000000 ]
     mass: 15.999400
   - symbol: O  # 21
     coordinates: [  0.1104701000000000,  0.8873579900000000,  0.1391523700000000 ]
     mass: 15.999400
   - symbol: O  # 22
     coordinates: [  0.3895299000000000,  0.6126420100000000,  0.1391523700000000 ]
     mass: 15.999400
   - symbol: O  # 23
     coordinates: [  0.6104701000000000,  0.1126420100000000,  0.3608476300000000 ]
     mass: 15.999400
   - symbol: O  # 24
     coordinates: [  0.8895299000000000,  0.3873579900000000,  0.3608476300000000 ]
     mass: 15.999400
   - symbol: O  # 25
     coordinates: [  0.3932441100000000,  0.1866830600000000,  0.1304834000000000 ]
     mass: 15.999400
   - symbol: O  # 26
     coordinates: [  0.1067558900000000,  0.3133169400000000,  0.1304834000000000 ]
     mass: 15.999400
   - symbol: O  # 27
     coordinates: [  0.8932441100000000,  0.8133169400000000,  0.3695166000000000 ]
     mass: 15.999400
   - symbol: O  # 28
     coordinates: [  0.6067558900000000,  0.6866830600000000,  0.3695166000000000 ]
     mass: 15.999400
   - symbol: O  # 29
     coordinates: [  0.6067558900000000,  0.8133169400000000,  0.8695166000000000 ]
     mass: 15.999400
   - symbol: O  # 30
     coordinates: [  0.8932441100000000,  0.6866830600000000,  0.8695166000000000 ]
     mass: 15.999400
   - symbol: O  # 31
     coordinates: [  0.1067558900000000,  0.1866830600000000,  0.6304834000000000 ]
     mass: 15.999400
   - symbol: O  # 32
     coordinates: [  0.3932441100000000,  0.3133169400000000,  0.6304834000000000 ]
     mass: 15.999400
   - symbol: O  # 33
     coordinates: [  0.7419731899999999,  0.9894377000000000,  0.6220375100000000 ]
     mass: 15.999400
   - symbol: O  # 34
     coordinates: [  0.7580268100000001,  0.5105623000000000,  0.6220375100000000 ]
     mass: 15.999400
   - symbol: O  # 35
     coordinates: [  0.2419731900000000,  0.0105623000000000,  0.8779624900000000 ]
     mass: 15.999400
   - symbol: O  # 36
     coordinates: [  0.2580268100000000,  0.4894377000000000,  0.8779624900000000 ]
     mass: 15.999400
   - symbol: O  # 37
     coordinates: [  0.2580268100000000,  0.0105623000000000,  0.3779624900000000 ]
     mass: 15.999400
   - symbol: O  # 38
     coordinates: [  0.2419731900000000,  0.4894377000000000,  0.3779624900000000 ]
     mass: 15.999400
   - symbol: O  # 39
     coordinates: [  0.7580268100000001,  0.9894377000000000,  0.1220375100000000 ]
     mass: 15.999400
   - symbol: O  # 40
     coordinates: [  0.7419731899999999,  0.5105623000000000,  0.1220375100000000 ]
     mass: 15.999400
   - symbol: O  # 41
     coordinates: [  0.5996571500000000,  0.1086387700000000,  0.8863300300000000 ]
     mass: 15.999400
   - symbol: O  # 42
     coordinates: [  0.9003428500000000,  0.3913612300000000,  0.8863300300000000 ]
     mass: 15.999400
   - symbol: O  # 43
     coordinates: [  0.0996571500000000,  0.8913612300000000,  0.6136699700000000 ]
     mass: 15.999400
   - symbol: O  # 44
     coordinates: [  0.4003428500000000,  0.6086387700000000,  0.6136699700000000 ]
     mass: 15.999400
   - symbol: O  # 45
     coordinates: [  0.4003428500000000,  0.8913612300000000,  0.1136699700000000 ]
     mass: 15.999400
   - symbol: O  # 46
     coordinates: [  0.0996571500000000,  0.6086387700000000,  0.1136699700000000 ]
     mass: 15.999400
   - symbol: O  # 47
     coordinates: [  0.9003428500000000,  0.1086387700000000,  0.3863300300000000 ]
     mass: 15.999400
   - symbol: O  # 48
     coordinates: [  0.5996571500000000,  0.3913612300000000,  0.3863300300000000 ]
     mass: 15.999400
   - symbol: Ca # 49
     coordinates: [  0.3841400500000000,  0.3559100400000000,  0.1215480900000000 ]
     mass: 40.078000
   - symbol: Ca # 50
     coordinates: [  0.1158599500000000,  0.1440899600000000,  0.1215480900000000 ]
     mass: 40.078000
   - symbol: Ca # 51
     coordinates: [  0.8841400500000000,  0.6440899600000000,  0.3784519100000000 ]
     mass: 40.078000
   - symbol: Ca # 52
     coordinates: [  0.6158599500000000,  0.8559100400000000,  0.3784519100000000 ]
     mass: 40.078000
   - symbol: Ca # 53
     coordinates: [  0.6158599500000000,  0.6440899600000000,  0.8784519100000000 ]
     mass: 40.078000
   - symbol: Ca # 54
     coordinates: [  0.8841400500000000,  0.8559100400000000,  0.8784519100000000 ]
     mass: 40.078000
   - symbol: Ca # 55
     coordinates: [  0.1158599500000000,  0.3559100400000000,  0.6215480900000000 ]
     mass: 40.078000
   - symbol: Ca # 56
     coordinates: [  0.3841400500000000,  0.1440899600000000,  0.6215480900000000 ]
     mass: 40.078000
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20
   - 21
   - 22
   - 23
   - 24
   - 25
   - 26
   - 27
   - 28
   - 29
   - 30
   - 31
   - 32
   - 33
   - 34
   - 35
   - 36
   - 37
   - 38
   - 39
   - 40
   - 41
   - 42
   - 43
   - 44
   - 45
   - 46
   - 47
   - 48
   - 49
   - 50
   - 51
   - 52
   - 53
   - 54
   - 55
   - 56

Citation
-----------

.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing
.. _SeeK-path: http://materialscloud.org/tools/seekpath

..

The initial crystal structure used to perform phonon calculation is
obtained from `the Materials Project`_. The phonon band structure
paths are determined using `SeeK-path`_. More details about how to
obtain the crystal structure, how to determine the band structure
paths, and those citations are found at
:ref:`crystal_structure_and_citation`.

License
--------------

The contents of this web page are licensed under a `Creative Commons
4.0 Attribution International License
<http://creativecommons.org/licenses/by/4.0/>`_.

.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
   :target: http://creativecommons.org/licenses/by/4.0/
   :alt: license